Subsections

Keywords

Keyword descriptions

This keyword sets a maximum variation of the shell core distance in each Cartesian direction.The maximum internal core-shell velocity is evaluated and if it is too large to remainwithin the assigned limit, the time step is rescaled accordingly,and the first half step of the velocity verlet is repeated.
[Edit]

If nvt or npt, the core and shell velocities are controlled by the same thermostat used for the particle. This might favour heat exchange and additional rescaling of the internal core-shell velocity is needed (TEMP_TOL)
[Edit]